[(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate

C38H60O11S2 — CID 130354962

About [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate

[(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate (PubChem CID 130354962) has the molecular formula C38H60O11S2 and a molecular weight of 757.02 g/mol. Its IUPAC name is [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate
• PubChem CID: 130354962
• Molecular Formula: C38H60O11S2
• Molecular Weight: 757.02 g/mol
• Exact Mass: 756.36
• IUPAC Name: [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate
• SMILES: C=C1C(C[C@@H]2O[C@H](C[C@H]3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CC[C@H](O)C(=C)C[C@@H](CCCC)OS(C)(=O)=O)C[C@H]1C
• InChI: InChI=1S/C38H60O11S2/c1-9-10-14-29(49-50(8,40)41)20-26(3)33(39)18-17-28-19-25(2)27(4)34(46-28)22-35-32(24-51(42,43)31-15-12-11-13-16-31)37(44-7)36(47-35)21-30-23-45-38(5,6)48-30/h11-13,15-16,25,28-30,32-37,39H,3-4,9-10,14,17-24H2,1-2,5-8H3/t25-,28+,29-,30+,32+,33+,34?,35+,36-,37-/m1/s1
• InChIKey: KZYPSNFDUYHWRS-MBTGLGEDSA-N
• XLogP: 5.76
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.02
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate?

The IUPAC name of [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate (CID 130354962) is [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate.

What is the SMILES notation for [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate?

The canonical SMILES for [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate is C=C1C(C[C@@H]2O[C@H](C[C@H]3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CC[C@H](O)C(=C)C[C@@H](CCCC)OS(C)(=O)=O)C[C@H]1C.

What is the InChIKey of [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate?

The InChIKey is KZYPSNFDUYHWRS-MBTGLGEDSA-N. The full InChI is InChI=1S/C38H60O11S2/c1-9-10-14-29(49-50(8,40)41)20-26(3)33(39)18-17-28-19-25(2)27(4)34(46-28)22-35-32(24-51(42,43)31-15-12-11-13-16-31)37(44-7)36(47-35)21-30-23-45-38(5,6)48-30/h11-13,15-16,25,28-30,32-37,39H,3-4,9-10,14,17-24H2,1-2,5-8H3/t25-,28+,29-,30+,32+,33+,34?,35+,36-,37-/m1/s1.

What are the key properties of [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate?

[(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate has a molecular weight of 757.02 g/mol, XLogP of 5.76, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate is sourced from PubChem (CID 130354962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).